(2E)-N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-4-methylpent-2-enamide

• ChemBase编号: 836763
• 分子式: C17H21FN2O2
• 平均质量: 304.3592432
• 单一同位素质量: 304.15870614
• SMILES: N1=C(CC(O1)CNC(=O)/C=C/C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(/C=C/C(=O)NCC1ON=C(C1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C17H21FN2O2/c1-12(2)3-8-17(21)19-11-16-10-15(20-22-16)9-13-4-6-14(18)7-5-13/h3-8,12,16H,9-11H2,1-2H3,(H,19,21)/b8-3+
• InChIKey: GVNIHWXTZQFLTQ-FPYGCLRLSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-4-methylpent-2-enamide
• IUPAC传统名: (2E)-N-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-4-methylpent-2-enamide
• 别名: (2E)-N-{[3-(4-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]methyl}-4-methyl-2-pentenamide

理论计算性质

JChem

• Acid pKa: 15.284233
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.360225
• LogD (pH = 7.4): 3.3651857
• Log P: 3.3652494
• 摩尔折射率: 84.112 cm^3
• 极化性: 31.907991 Å^3
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -5.27
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 5